Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:51:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 22 6 2536 406 66 Max 75 23 7 2540 424 69 Sum 2677 805 241 91353 14841 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.7582 a.u. unit-cell volume = 330.1928 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.758198 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential V 13.00 50.94150 V( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 91353 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 14841 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 112, 56) NL pseudopotentials 0.12 Mb ( 56, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2540) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 112, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 45.99588, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 7.4 secs total energy = -516.60087049 Ry Harris-Foulkes estimate = -517.90685296 Ry estimated scf accuracy < 1.50638056 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.6 secs total energy = -513.96165812 Ry Harris-Foulkes estimate = -525.95530274 Ry estimated scf accuracy < 76.97139129 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.5 total cpu time spent up to now is 17.5 secs total energy = -517.74969879 Ry Harris-Foulkes estimate = -517.76669717 Ry estimated scf accuracy < 0.06007130 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.9 total cpu time spent up to now is 21.1 secs total energy = -517.75721223 Ry Harris-Foulkes estimate = -517.76345841 Ry estimated scf accuracy < 0.01499719 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 2.3 total cpu time spent up to now is 24.5 secs total energy = -517.75976557 Ry Harris-Foulkes estimate = -517.76069135 Ry estimated scf accuracy < 0.00333215 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-06, avg # of iterations = 3.0 total cpu time spent up to now is 28.1 secs total energy = -517.76024128 Ry Harris-Foulkes estimate = -517.76039000 Ry estimated scf accuracy < 0.00024375 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-07, avg # of iterations = 3.3 total cpu time spent up to now is 32.3 secs total energy = -517.76031135 Ry Harris-Foulkes estimate = -517.76031584 Ry estimated scf accuracy < 0.00001759 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 2.3 total cpu time spent up to now is 35.6 secs total energy = -517.76031320 Ry Harris-Foulkes estimate = -517.76031425 Ry estimated scf accuracy < 0.00000724 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 1.1 total cpu time spent up to now is 38.2 secs total energy = -517.76031381 Ry Harris-Foulkes estimate = -517.76031383 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42.8 secs total energy = -517.76031390 Ry Harris-Foulkes estimate = -517.76031391 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 46.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -49.7108 -49.7108 -24.0971 -24.0971 -23.2674 -23.2674 -23.2674 -23.2674 0.1036 0.1036 0.1036 0.1036 0.5474 0.5474 0.5635 0.5635 0.5635 0.5635 4.5324 4.5324 11.5009 11.5009 11.5009 11.5009 11.5419 11.5419 11.5745 11.5745 11.5745 11.5745 12.8786 12.8786 12.8786 12.8786 12.9381 12.9381 14.0707 14.0707 14.0707 14.0707 14.2786 14.2786 14.2786 14.2786 14.3366 14.3366 15.7625 15.7625 15.7625 15.7625 19.3816 19.3816 19.5354 19.5354 19.5354 19.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1874 PWs) bands (ev): -49.7107 -49.7107 -24.0977 -24.0977 -23.2687 -23.2687 -23.2676 -23.2676 0.1050 0.1050 0.1059 0.1059 0.5493 0.5493 0.5641 0.5641 0.5677 0.5677 4.8130 4.8130 11.3106 11.3106 11.3303 11.3303 11.3488 11.3488 11.8570 11.8570 11.8730 11.8730 12.8164 12.8164 12.8489 12.8489 12.8937 12.8937 13.7369 13.7369 13.7791 13.7791 13.7887 13.7887 14.5538 14.5538 14.5728 14.5728 15.6700 15.6700 15.6775 15.6775 18.2481 18.2481 19.5128 19.5128 19.5883 19.5883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1865 PWs) bands (ev): -49.7105 -49.7105 -24.0992 -24.0992 -23.2716 -23.2716 -23.2681 -23.2681 0.1089 0.1089 0.1120 0.1120 0.5540 0.5540 0.5666 0.5666 0.5781 0.5781 5.6164 5.6164 10.5053 10.5053 11.2706 11.2706 11.2913 11.2913 12.1737 12.1737 12.1773 12.1773 12.4715 12.4715 12.6878 12.6878 12.7482 12.7482 13.2716 13.2716 13.4367 13.4367 13.4395 13.4395 14.7754 14.7754 14.7860 14.7860 15.6037 15.6037 15.6192 15.6192 17.0333 17.0333 19.1474 19.1474 19.6359 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1868 PWs) bands (ev): -49.7103 -49.7103 -24.1003 -24.1003 -23.2740 -23.2740 -23.2685 -23.2685 0.1117 0.1117 0.1167 0.1167 0.5573 0.5573 0.5689 0.5689 0.5864 0.5864 6.7393 6.7393 9.0870 9.0870 11.2920 11.2920 11.3215 11.3215 12.2715 12.2715 12.3511 12.3511 12.3961 12.3961 12.6201 12.6201 12.7329 12.7329 13.0792 13.0792 13.1940 13.1940 13.2771 13.2771 14.8011 14.8011 14.8250 14.8250 15.7266 15.7266 15.7275 15.7275 16.0764 16.0764 18.8074 18.8074 19.7179 19.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1874 PWs) bands (ev): -49.7107 -49.7107 -24.0977 -24.0977 -23.2687 -23.2687 -23.2676 -23.2676 0.1050 0.1050 0.1059 0.1059 0.5493 0.5493 0.5641 0.5641 0.5677 0.5677 4.8130 4.8130 11.3106 11.3106 11.3303 11.3303 11.3488 11.3488 11.8570 11.8570 11.8730 11.8730 12.8164 12.8164 12.8489 12.8489 12.8937 12.8937 13.7369 13.7369 13.7791 13.7791 13.7887 13.7887 14.5538 14.5538 14.5728 14.5728 15.6700 15.6700 15.6775 15.6775 18.2481 18.2481 19.5128 19.5128 19.5883 19.5883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1852 PWs) bands (ev): -49.7107 -49.7107 -24.0979 -24.0979 -23.2689 -23.2689 -23.2679 -23.2679 0.1045 0.1045 0.1078 0.1078 0.5496 0.5496 0.5667 0.5667 0.5672 0.5672 4.9047 4.9047 10.9030 10.9030 11.6229 11.6229 11.6513 11.6513 11.6923 11.6923 11.8992 11.8992 12.5981 12.5981 12.9370 12.9370 12.9794 12.9794 13.6263 13.6263 13.9650 13.9650 14.0021 14.0021 14.0654 14.0654 14.6395 14.6395 15.6012 15.6012 15.6412 15.6412 18.2708 18.2708 18.9099 18.9099 18.9490 18.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1850 PWs) bands (ev): -49.7104 -49.7104 -24.0991 -24.0991 -23.2710 -23.2710 -23.2685 -23.2685 0.1069 0.1069 0.1123 0.1123 0.5523 0.5523 0.5684 0.5684 0.5750 0.5750 5.5276 5.5276 10.4858 10.4858 11.4830 11.4830 11.5807 11.5807 12.0155 12.0155 12.1537 12.1537 12.2551 12.2551 12.8787 12.8787 12.9696 12.9696 13.3233 13.3233 13.4944 13.4944 13.5716 13.5716 14.3345 14.3345 14.8927 14.8927 15.4519 15.4519 15.5378 15.5378 17.4105 17.4105 18.1879 18.1879 18.3434 18.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1860 PWs) bands (ev): -49.7103 -49.7103 -24.1003 -24.1003 -23.2734 -23.2734 -23.2691 -23.2691 0.1108 0.1108 0.1158 0.1158 0.5564 0.5564 0.5698 0.5698 0.5828 0.5828 6.5485 6.5485 9.6246 9.6246 11.0609 11.0609 11.5387 11.5387 12.1312 12.1312 12.2372 12.2372 12.4316 12.4316 12.6812 12.6812 12.9048 12.9048 13.0582 13.0582 13.1716 13.1716 13.4403 13.4403 14.6126 14.6126 14.8723 14.8723 15.5292 15.5292 15.6169 15.6169 16.2398 16.2398 17.8287 17.8287 18.0162 18.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1847 PWs) bands (ev): -49.7102 -49.7102 -24.1007 -24.1007 -23.2741 -23.2741 -23.2693 -23.2693 0.1127 0.1127 0.1169 0.1169 0.5586 0.5586 0.5700 0.5700 0.5853 0.5853 7.1346 7.1346 8.9988 8.9988 11.0399 11.0399 11.4089 11.4089 12.1235 12.1235 12.3162 12.3162 12.4529 12.4529 12.7265 12.7265 12.8747 12.8747 13.0099 13.0099 13.1304 13.1304 13.3098 13.3098 14.6696 14.6696 14.8407 14.8407 15.6246 15.6246 15.7048 15.7048 15.8891 15.8891 17.6022 17.6022 18.2737 18.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1860 PWs) bands (ev): -49.7103 -49.7103 -24.1000 -24.1000 -23.2727 -23.2727 -23.2689 -23.2689 0.1104 0.1104 0.1146 0.1146 0.5563 0.5563 0.5685 0.5685 0.5808 0.5808 6.1839 6.1839 10.0725 10.0725 11.2347 11.2347 11.2836 11.2836 12.0314 12.0314 12.3468 12.3468 12.4164 12.4164 12.5256 12.5256 12.9500 12.9500 13.1293 13.1293 13.2926 13.2926 13.4109 13.4109 14.4238 14.4238 15.0884 15.0884 15.5166 15.5166 15.6108 15.6108 16.6135 16.6135 17.7234 17.7234 19.0916 19.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1121 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1863 PWs) bands (ev): -49.7105 -49.7105 -24.0986 -24.0986 -23.2703 -23.2703 -23.2682 -23.2682 0.1068 0.1068 0.1100 0.1100 0.5521 0.5521 0.5662 0.5662 0.5731 0.5731 5.2663 5.2663 10.8626 10.8626 11.1853 11.1853 11.6808 11.6808 11.8461 11.8461 12.1558 12.1558 12.5496 12.5496 12.6348 12.6348 12.9758 12.9758 13.4293 13.4293 13.5495 13.5495 13.6574 13.6574 14.2305 14.2305 15.0351 15.0351 15.4926 15.4926 15.6268 15.6268 17.7870 17.7870 18.2613 18.2613 19.6964 19.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8636 0.8636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1865 PWs) bands (ev): -49.7105 -49.7105 -24.0992 -24.0992 -23.2716 -23.2716 -23.2681 -23.2681 0.1089 0.1089 0.1120 0.1120 0.5540 0.5540 0.5666 0.5666 0.5781 0.5781 5.6164 5.6164 10.5053 10.5053 11.2706 11.2706 11.2913 11.2913 12.1737 12.1737 12.1773 12.1773 12.4715 12.4715 12.6878 12.6878 12.7482 12.7482 13.2716 13.2716 13.4367 13.4367 13.4395 13.4395 14.7754 14.7754 14.7860 14.7860 15.6037 15.6037 15.6192 15.6192 17.0333 17.0333 19.1474 19.1474 19.6359 19.6362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1850 PWs) bands (ev): -49.7104 -49.7104 -24.0991 -24.0991 -23.2710 -23.2710 -23.2685 -23.2685 0.1069 0.1069 0.1123 0.1123 0.5523 0.5523 0.5684 0.5684 0.5750 0.5750 5.5276 5.5276 10.4858 10.4858 11.4830 11.4830 11.5807 11.5807 12.0155 12.0155 12.1537 12.1537 12.2551 12.2551 12.8787 12.8787 12.9696 12.9696 13.3233 13.3233 13.4944 13.4944 13.5716 13.5716 14.3345 14.3345 14.8927 14.8927 15.4519 15.4519 15.5378 15.5378 17.4105 17.4105 18.1879 18.1879 18.3434 18.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1856 PWs) bands (ev): -49.7103 -49.7103 -24.0998 -24.0998 -23.2720 -23.2720 -23.2692 -23.2692 0.1058 0.1058 0.1147 0.1147 0.5510 0.5510 0.5710 0.5710 0.5770 0.5770 5.9399 5.9399 10.0570 10.0570 11.7922 11.7922 11.9574 11.9574 11.9773 11.9773 11.9987 11.9987 12.0683 12.0683 13.1140 13.1140 13.1772 13.1772 13.4065 13.4065 13.4159 13.4159 13.5416 13.5416 14.0514 14.0514 14.7297 14.7297 15.1665 15.1665 15.3307 15.3307 17.1353 17.1353 17.3495 17.3495 17.3580 17.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1852 PWs) bands (ev): -49.7102 -49.7102 -24.1007 -24.1007 -23.2735 -23.2735 -23.2699 -23.2699 0.1079 0.1079 0.1164 0.1164 0.5530 0.5530 0.5712 0.5712 0.5822 0.5822 6.7399 6.7399 9.7022 9.7022 11.1529 11.1529 11.9421 11.9421 11.9980 11.9980 12.2130 12.2130 12.3653 12.3653 12.9278 12.9278 13.0001 13.0001 13.1241 13.1241 13.2286 13.2286 13.5960 13.5960 14.3166 14.3166 14.7792 14.7792 15.0231 15.0231 15.3278 15.3278 16.2972 16.2972 16.6919 16.6919 16.7420 16.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9387 0.9387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1852 PWs) bands (ev): -49.7101 -49.7101 -24.1012 -24.1012 -23.2739 -23.2739 -23.2706 -23.2706 0.1118 0.1118 0.1162 0.1162 0.5571 0.5571 0.5714 0.5714 0.5830 0.5830 7.4386 7.4386 9.5200 9.5200 10.4403 10.4403 11.8199 11.8199 11.8491 11.8491 12.2535 12.2535 12.6651 12.6651 12.7597 12.7597 12.8643 12.8643 13.0447 13.0447 13.1741 13.1741 13.3994 13.3994 14.5508 14.5508 14.6838 14.6838 15.1839 15.1839 15.6738 15.6738 15.8816 15.8816 16.3668 16.3668 16.6956 16.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1836 PWs) bands (ev): -49.7101 -49.7101 -24.1009 -24.1009 -23.2735 -23.2735 -23.2702 -23.2702 0.1129 0.1129 0.1158 0.1158 0.5589 0.5589 0.5709 0.5709 0.5819 0.5819 7.0326 7.0326 9.8741 9.8741 10.4737 10.4737 11.4595 11.4595 11.8837 11.8837 12.2978 12.2978 12.6576 12.6576 12.7413 12.7413 12.8257 12.8257 13.0555 13.0555 13.2439 13.2439 13.3128 13.3128 14.3872 14.3872 14.9744 14.9744 15.4869 15.4869 15.6115 15.6115 16.1787 16.1787 16.4173 16.4173 17.7057 17.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1860 PWs) bands (ev): -49.7103 -49.7103 -24.1000 -24.1000 -23.2727 -23.2727 -23.2689 -23.2689 0.1104 0.1104 0.1146 0.1146 0.5563 0.5563 0.5685 0.5685 0.5808 0.5808 6.1839 6.1839 10.0725 10.0725 11.2347 11.2347 11.2836 11.2836 12.0314 12.0314 12.3468 12.3468 12.4164 12.4164 12.5256 12.5256 12.9500 12.9500 13.1293 13.1293 13.2926 13.2926 13.4109 13.4109 14.4238 14.4238 15.0884 15.0884 15.5166 15.5166 15.6108 15.6108 16.6135 16.6135 17.7234 17.7234 19.0916 19.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1121 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1868 PWs) bands (ev): -49.7103 -49.7103 -24.1003 -24.1003 -23.2740 -23.2740 -23.2685 -23.2685 0.1117 0.1117 0.1167 0.1167 0.5573 0.5573 0.5689 0.5689 0.5864 0.5864 6.7393 6.7393 9.0870 9.0870 11.2920 11.2920 11.3215 11.3215 12.2715 12.2715 12.3511 12.3511 12.3961 12.3961 12.6201 12.6201 12.7329 12.7329 13.0792 13.0792 13.1940 13.1940 13.2771 13.2771 14.8011 14.8011 14.8250 14.8250 15.7266 15.7266 15.7275 15.7275 16.0764 16.0764 18.8074 18.8074 19.7178 19.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 1860 PWs) bands (ev): -49.7103 -49.7103 -24.1003 -24.1003 -23.2734 -23.2734 -23.2691 -23.2691 0.1108 0.1108 0.1158 0.1158 0.5564 0.5564 0.5698 0.5698 0.5828 0.5828 6.5485 6.5485 9.6246 9.6246 11.0609 11.0609 11.5387 11.5387 12.1312 12.1312 12.2372 12.2372 12.4316 12.4316 12.6812 12.6812 12.9048 12.9048 13.0582 13.0582 13.1716 13.1716 13.4403 13.4403 14.6126 14.6126 14.8723 14.8723 15.5292 15.5292 15.6169 15.6169 16.2398 16.2398 17.8287 17.8287 18.0162 18.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1852 PWs) bands (ev): -49.7102 -49.7102 -24.1007 -24.1007 -23.2735 -23.2735 -23.2699 -23.2699 0.1079 0.1079 0.1164 0.1164 0.5530 0.5530 0.5712 0.5712 0.5822 0.5822 6.7399 6.7399 9.7022 9.7022 11.1529 11.1529 11.9421 11.9421 11.9980 11.9980 12.2130 12.2130 12.3653 12.3653 12.9278 12.9278 13.0001 13.0001 13.1241 13.1241 13.2286 13.2286 13.5960 13.5960 14.3166 14.3166 14.7792 14.7792 15.0231 15.0231 15.3278 15.3278 16.2972 16.2972 16.6919 16.6919 16.7420 16.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9387 0.9387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1836 PWs) bands (ev): -49.7100 -49.7100 -24.1012 -24.1012 -23.2744 -23.2744 -23.2701 -23.2701 0.1063 0.1063 0.1170 0.1170 0.5510 0.5510 0.5696 0.5696 0.5865 0.5865 7.2179 7.2179 9.3760 9.3760 11.2426 11.2426 11.7819 11.7819 12.2800 12.2800 12.3641 12.3641 12.3787 12.3787 12.7985 12.7985 12.8430 12.8430 13.5662 13.5662 13.5769 13.5769 13.6411 13.6411 14.0422 14.0422 14.5940 14.5940 14.6839 14.6839 15.0243 15.0243 16.0468 16.0468 16.0529 16.0529 16.3256 16.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9336 0.9336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1850 PWs) bands (ev): -49.7100 -49.7100 -24.1014 -24.1014 -23.2744 -23.2744 -23.2706 -23.2706 0.1081 0.1081 0.1167 0.1167 0.5530 0.5530 0.5697 0.5697 0.5861 0.5861 7.5533 7.5533 9.3789 9.3789 10.8474 10.8474 11.6647 11.6647 12.2739 12.2739 12.3875 12.3875 12.5771 12.5771 12.6408 12.6408 12.7654 12.7654 13.3497 13.3497 13.3645 13.3645 13.5306 13.5306 14.3972 14.3972 14.5024 14.5024 14.8200 14.8200 15.3944 15.3944 15.8107 15.8107 15.8428 15.8428 16.1802 16.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1852 PWs) bands (ev): -49.7101 -49.7101 -24.1012 -24.1012 -23.2739 -23.2739 -23.2706 -23.2706 0.1118 0.1118 0.1162 0.1162 0.5571 0.5571 0.5714 0.5714 0.5830 0.5830 7.4386 7.4386 9.5200 9.5200 10.4403 10.4403 11.8199 11.8199 11.8491 11.8491 12.2535 12.2535 12.6651 12.6651 12.7597 12.7597 12.8643 12.8643 13.0447 13.0447 13.1741 13.1741 13.3994 13.3994 14.5508 14.5508 14.6838 14.6838 15.1839 15.1839 15.6738 15.6738 15.8816 15.8816 16.3668 16.3668 16.6956 16.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1847 PWs) bands (ev): -49.7102 -49.7102 -24.1007 -24.1007 -23.2741 -23.2741 -23.2693 -23.2693 0.1127 0.1127 0.1169 0.1169 0.5586 0.5586 0.5700 0.5700 0.5853 0.5853 7.1346 7.1346 8.9988 8.9988 11.0399 11.0399 11.4089 11.4089 12.1235 12.1235 12.3162 12.3162 12.4529 12.4529 12.7265 12.7265 12.8747 12.8747 13.0099 13.0099 13.1304 13.1304 13.3098 13.3098 14.6696 14.6696 14.8407 14.8407 15.6246 15.6246 15.7048 15.7048 15.8891 15.8891 17.6022 17.6022 18.2737 18.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1850 PWs) bands (ev): -49.7104 -49.7104 -24.0991 -24.0991 -23.2710 -23.2710 -23.2685 -23.2685 0.1069 0.1069 0.1123 0.1123 0.5523 0.5523 0.5684 0.5684 0.5750 0.5750 5.5276 5.5276 10.4858 10.4858 11.4830 11.4830 11.5807 11.5807 12.0155 12.0155 12.1537 12.1537 12.2551 12.2551 12.8787 12.8787 12.9696 12.9696 13.3233 13.3233 13.4944 13.4944 13.5716 13.5716 14.3345 14.3345 14.8927 14.8927 15.4519 15.4519 15.5378 15.5378 17.4105 17.4105 18.1879 18.1879 18.3434 18.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 1863 PWs) bands (ev): -49.7105 -49.7105 -24.0986 -24.0986 -23.2703 -23.2703 -23.2682 -23.2682 0.1068 0.1068 0.1100 0.1100 0.5521 0.5521 0.5662 0.5662 0.5731 0.5731 5.2663 5.2663 10.8626 10.8626 11.1853 11.1853 11.6808 11.6808 11.8461 11.8461 12.1558 12.1558 12.5496 12.5496 12.6348 12.6348 12.9758 12.9758 13.4293 13.4293 13.5495 13.5495 13.6574 13.6574 14.2305 14.2305 15.0351 15.0351 15.4926 15.4926 15.6268 15.6268 17.7870 17.7870 18.2613 18.2613 19.6964 19.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8636 0.8636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1864 PWs) bands (ev): -49.7103 -49.7103 -24.1001 -24.1001 -23.2726 -23.2726 -23.2694 -23.2694 0.1088 0.1088 0.1151 0.1151 0.5544 0.5544 0.5707 0.5707 0.5791 0.5791 6.2554 6.2554 10.0736 10.0736 11.2914 11.2914 11.5064 11.5064 11.9710 11.9710 12.2968 12.2968 12.3725 12.3725 12.6621 12.6621 13.0313 13.0313 13.1898 13.1898 13.2844 13.2844 13.4747 13.4747 14.2674 14.2674 15.1473 15.1473 15.1942 15.1942 15.5083 15.5083 16.8448 16.8448 17.0346 17.0346 17.5095 17.5095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1854 PWs) bands (ev): -49.7101 -49.7101 -24.1010 -24.1010 -23.2737 -23.2737 -23.2703 -23.2703 0.1121 0.1121 0.1161 0.1161 0.5574 0.5574 0.5720 0.5720 0.5820 0.5820 7.1707 7.1707 9.5522 9.5522 10.6534 10.6534 11.5954 11.5954 11.9403 11.9403 12.4041 12.4041 12.4509 12.4509 12.7014 12.7014 12.9431 12.9431 13.0613 13.0613 13.1428 13.1428 13.4036 13.4036 14.4863 14.4863 14.8109 14.8109 15.4780 15.4780 15.5649 15.5649 15.9298 15.9298 16.6717 16.6717 16.9555 16.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1860 PWs) bands (ev): -49.7103 -49.7103 -24.1003 -24.1003 -23.2734 -23.2734 -23.2691 -23.2691 0.1108 0.1108 0.1158 0.1158 0.5564 0.5564 0.5698 0.5698 0.5828 0.5828 6.5485 6.5485 9.6246 9.6246 11.0609 11.0609 11.5387 11.5387 12.1312 12.1312 12.2372 12.2372 12.4316 12.4316 12.6812 12.6812 12.9048 12.9048 13.0582 13.0582 13.1716 13.1716 13.4403 13.4403 14.6126 14.6126 14.8723 14.8723 15.5292 15.5292 15.6169 15.6169 16.2398 16.2398 17.8287 17.8287 18.0162 18.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1860 PWs) bands (ev): -49.7103 -49.7103 -24.1000 -24.1000 -23.2727 -23.2727 -23.2689 -23.2689 0.1104 0.1104 0.1146 0.1146 0.5563 0.5563 0.5685 0.5685 0.5808 0.5808 6.1839 6.1839 10.0725 10.0725 11.2347 11.2347 11.2836 11.2836 12.0314 12.0314 12.3468 12.3468 12.4164 12.4164 12.5256 12.5256 12.9500 12.9500 13.1293 13.1293 13.2926 13.2926 13.4109 13.4109 14.4238 14.4238 15.0884 15.0884 15.5166 15.5166 15.6108 15.6108 16.6135 16.6135 17.7234 17.7234 19.0916 19.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1121 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1864 PWs) bands (ev): -49.7103 -49.7103 -24.1001 -24.1001 -23.2726 -23.2726 -23.2694 -23.2694 0.1088 0.1088 0.1151 0.1151 0.5544 0.5544 0.5707 0.5707 0.5791 0.5791 6.2554 6.2554 10.0736 10.0736 11.2914 11.2914 11.5064 11.5064 11.9710 11.9710 12.2968 12.2968 12.3725 12.3725 12.6621 12.6621 13.0313 13.0313 13.1898 13.1898 13.2844 13.2844 13.4747 13.4747 14.2674 14.2674 15.1473 15.1473 15.1942 15.1942 15.5083 15.5083 16.8448 16.8448 17.0346 17.0346 17.5095 17.5095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1852 PWs) bands (ev): -49.7102 -49.7102 -24.1007 -24.1007 -23.2735 -23.2735 -23.2699 -23.2699 0.1079 0.1079 0.1164 0.1164 0.5530 0.5530 0.5712 0.5712 0.5822 0.5822 6.7399 6.7399 9.7022 9.7022 11.1529 11.1529 11.9421 11.9421 11.9980 11.9980 12.2130 12.2130 12.3653 12.3653 12.9278 12.9278 13.0001 13.0001 13.1241 13.1241 13.2286 13.2286 13.5960 13.5960 14.3166 14.3166 14.7792 14.7792 15.0231 15.0231 15.3278 15.3278 16.2972 16.2972 16.6919 16.6919 16.7420 16.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9387 0.9387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1839 PWs) bands (ev): -49.7100 -49.7100 -24.1013 -24.1013 -23.2740 -23.2740 -23.2707 -23.2707 0.1097 0.1097 0.1166 0.1166 0.5544 0.5544 0.5718 0.5718 0.5837 0.5837 7.3860 7.3860 9.5670 9.5670 10.7530 10.7530 11.6755 11.6755 12.1271 12.1271 12.3337 12.3337 12.5282 12.5282 12.7152 12.7152 12.8446 12.8446 13.0552 13.0552 13.3970 13.3970 13.4939 13.4939 14.3590 14.3590 14.6053 14.6053 15.1062 15.1062 15.4140 15.4140 15.8590 15.8590 16.0519 16.0519 16.2859 16.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0330 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1852 PWs) bands (ev): -49.7100 -49.7100 -24.1014 -24.1014 -23.2737 -23.2737 -23.2712 -23.2712 0.1127 0.1127 0.1153 0.1153 0.5564 0.5564 0.5739 0.5739 0.5812 0.5812 7.6044 7.6044 9.9181 9.9181 10.0857 10.0857 11.5947 11.5947 11.9970 11.9970 12.3365 12.3365 12.5693 12.5693 12.7054 12.7054 12.8535 12.8535 13.0171 13.0171 13.3189 13.3189 13.3735 13.3735 14.4573 14.4573 14.5715 14.5715 15.3098 15.3098 15.6114 15.6114 15.8881 15.8881 15.9738 15.9738 16.1312 16.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1854 PWs) bands (ev): -49.7101 -49.7101 -24.1010 -24.1010 -23.2737 -23.2737 -23.2703 -23.2703 0.1121 0.1121 0.1161 0.1161 0.5574 0.5574 0.5720 0.5720 0.5820 0.5820 7.1707 7.1707 9.5522 9.5522 10.6534 10.6534 11.5954 11.5954 11.9403 11.9403 12.4041 12.4041 12.4509 12.4509 12.7014 12.7014 12.9431 12.9431 13.0613 13.0613 13.1428 13.1428 13.4036 13.4036 14.4863 14.4863 14.8109 14.8109 15.4780 15.4780 15.5649 15.5649 15.9298 15.9298 16.6717 16.6717 16.9555 16.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1847 PWs) bands (ev): -49.7102 -49.7102 -24.1007 -24.1007 -23.2741 -23.2741 -23.2693 -23.2693 0.1127 0.1127 0.1169 0.1169 0.5586 0.5586 0.5700 0.5700 0.5853 0.5853 7.1346 7.1346 8.9988 8.9988 11.0399 11.0399 11.4089 11.4089 12.1235 12.1235 12.3162 12.3162 12.4529 12.4529 12.7265 12.7265 12.8747 12.8747 13.0099 13.0099 13.1304 13.1304 13.3098 13.3098 14.6696 14.6696 14.8407 14.8407 15.6246 15.6246 15.7048 15.7048 15.8891 15.8891 17.6022 17.6022 18.2737 18.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1854 PWs) bands (ev): -49.7101 -49.7101 -24.1010 -24.1010 -23.2737 -23.2737 -23.2703 -23.2703 0.1121 0.1121 0.1161 0.1161 0.5574 0.5574 0.5720 0.5720 0.5820 0.5820 7.1707 7.1707 9.5522 9.5522 10.6534 10.6534 11.5954 11.5954 11.9403 11.9403 12.4041 12.4041 12.4509 12.4509 12.7014 12.7014 12.9431 12.9431 13.0613 13.0613 13.1428 13.1428 13.4036 13.4036 14.4863 14.4863 14.8109 14.8109 15.4780 15.4780 15.5649 15.5649 15.9298 15.9298 16.6717 16.6717 16.9555 16.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1839 PWs) bands (ev): -49.7100 -49.7100 -24.1013 -24.1013 -23.2740 -23.2740 -23.2707 -23.2707 0.1097 0.1097 0.1166 0.1166 0.5544 0.5544 0.5718 0.5718 0.5837 0.5837 7.3860 7.3860 9.5670 9.5670 10.7530 10.7530 11.6755 11.6755 12.1271 12.1271 12.3337 12.3337 12.5282 12.5282 12.7152 12.7152 12.8446 12.8446 13.0552 13.0552 13.3970 13.3970 13.4939 13.4939 14.3590 14.3590 14.6053 14.6053 15.1062 15.1062 15.4140 15.4140 15.8590 15.8590 16.0519 16.0519 16.2859 16.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0330 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1850 PWs) bands (ev): -49.7100 -49.7100 -24.1014 -24.1014 -23.2744 -23.2744 -23.2706 -23.2706 0.1081 0.1081 0.1167 0.1167 0.5530 0.5530 0.5697 0.5697 0.5861 0.5861 7.5533 7.5533 9.3789 9.3789 10.8474 10.8474 11.6647 11.6647 12.2739 12.2739 12.3875 12.3875 12.5771 12.5771 12.6408 12.6408 12.7654 12.7654 13.3497 13.3497 13.3645 13.3645 13.5306 13.5306 14.3972 14.3972 14.5024 14.5024 14.8200 14.8200 15.3944 15.3944 15.8107 15.8107 15.8428 15.8428 16.1802 16.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1852 PWs) bands (ev): -49.7101 -49.7101 -24.1012 -24.1012 -23.2739 -23.2739 -23.2706 -23.2706 0.1118 0.1118 0.1162 0.1162 0.5571 0.5571 0.5714 0.5714 0.5830 0.5830 7.4386 7.4386 9.5200 9.5200 10.4403 10.4403 11.8199 11.8199 11.8491 11.8491 12.2535 12.2535 12.6651 12.6651 12.7597 12.7597 12.8643 12.8643 13.0447 13.0447 13.1741 13.1741 13.3994 13.3994 14.5508 14.5508 14.6838 14.6838 15.1839 15.1839 15.6738 15.6738 15.8816 15.8816 16.3668 16.3668 16.6956 16.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1854 PWs) bands (ev): -49.7101 -49.7101 -24.1010 -24.1010 -23.2737 -23.2737 -23.2703 -23.2703 0.1121 0.1121 0.1161 0.1161 0.5574 0.5574 0.5720 0.5720 0.5820 0.5820 7.1707 7.1707 9.5522 9.5522 10.6534 10.6534 11.5954 11.5954 11.9403 11.9403 12.4041 12.4041 12.4509 12.4509 12.7014 12.7014 12.9431 12.9431 13.0613 13.0613 13.1428 13.1428 13.4036 13.4036 14.4863 14.4863 14.8109 14.8109 15.4780 15.4780 15.5649 15.5649 15.9298 15.9298 16.6717 16.6717 16.9555 16.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1836 PWs) bands (ev): -49.7101 -49.7101 -24.1009 -24.1009 -23.2735 -23.2735 -23.2702 -23.2702 0.1129 0.1129 0.1158 0.1158 0.5589 0.5589 0.5709 0.5709 0.5819 0.5819 7.0326 7.0326 9.8741 9.8741 10.4737 10.4737 11.4595 11.4595 11.8837 11.8837 12.2978 12.2978 12.6576 12.6576 12.7413 12.7413 12.8257 12.8257 13.0555 13.0555 13.2439 13.2439 13.3128 13.3128 14.3872 14.3872 14.9744 14.9744 15.4869 15.4869 15.6115 15.6115 16.1787 16.1787 16.4173 16.4173 17.7057 17.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1852 PWs) bands (ev): -49.7100 -49.7100 -24.1014 -24.1014 -23.2737 -23.2737 -23.2712 -23.2712 0.1127 0.1127 0.1153 0.1153 0.5564 0.5564 0.5739 0.5739 0.5812 0.5812 7.6044 7.6044 9.9181 9.9181 10.0857 10.0857 11.5947 11.5947 11.9970 11.9970 12.3365 12.3365 12.5693 12.5693 12.7054 12.7054 12.8535 12.8535 13.0171 13.0171 13.3189 13.3189 13.3735 13.3735 14.4573 14.4573 14.5715 14.5715 15.3098 15.3098 15.6114 15.6114 15.8881 15.8881 15.9738 15.9738 16.1312 16.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0602 ev ! total energy = -517.76031390 Ry Harris-Foulkes estimate = -517.76031390 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -139.01030032 Ry hartree contribution = 123.02483514 Ry xc contribution = -147.50617083 Ry ewald contribution = -354.26853678 Ry smearing contrib. (-TS) = -0.00014111 Ry convergence has been achieved in 11 iterations Writing output data file VGaNi2.save init_run : 1.39s CPU 1.50s WALL ( 1 calls) electrons : 40.78s CPU 41.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.08s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 32.86s CPU 33.70s WALL ( 11 calls) sum_band : 6.64s CPU 6.74s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.24s CPU 1.27s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1012 calls) cegterg : 31.79s CPU 32.41s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.04s WALL ( 484 calls) addusdens : 0.98s CPU 0.99s WALL ( 11 calls) Called by *egterg: h_psi : 17.34s CPU 17.75s WALL ( 1920 calls) s_psi : 1.62s CPU 1.67s WALL ( 1920 calls) g_psi : 0.02s CPU 0.03s WALL ( 1392 calls) cdiaghg : 11.26s CPU 11.38s WALL ( 1876 calls) cegterg:over : 0.90s CPU 0.89s WALL ( 1392 calls) cegterg:upda : 0.56s CPU 0.59s WALL ( 1392 calls) cegterg:last : 0.23s CPU 0.24s WALL ( 484 calls) cdiaghg:chol : 0.68s CPU 0.64s WALL ( 1876 calls) cdiaghg:inve : 0.31s CPU 0.40s WALL ( 1876 calls) cdiaghg:para : 0.65s CPU 0.67s WALL ( 3752 calls) Called by h_psi: h_psi:vloc : 14.04s CPU 14.43s WALL ( 1920 calls) h_psi:vnl : 3.26s CPU 3.29s WALL ( 1920 calls) add_vuspsi : 1.76s CPU 1.86s WALL ( 1920 calls) General routines calbec : 1.93s CPU 1.87s WALL ( 2404 calls) fft : 0.14s CPU 0.13s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 14.72s CPU 15.13s WALL ( 355708 calls) interpolate : 0.05s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 7.51s CPU 7.73s WALL ( 356156 calls) PWSCF : 46.20s CPU 48.61s WALL This run was terminated on: 18:52: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=